ChemSpider 2D Image | 1-{2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}ethanone | C12H8F3NO2S

1-{2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}ethanone

  • Molecular FormulaC12H8F3NO2S
  • Average mass287.258 Da
  • Monoisotopic mass287.022797 Da
  • ChemSpider ID2026307

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-{2-[4-(Trifluormethoxy)phenyl]-1,3-thiazol-4-yl}ethanon [German] [ACD/IUPAC Name]
1-{2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}ethan-1-one
1-{2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}ethanone [ACD/IUPAC Name]
1-{2-[4-(Trifluorométhoxy)phényl]-1,3-thiazol-4-yl}éthanone [French] [ACD/IUPAC Name]
265126-59-8 [RN]
Ethanone, 1-[2-[4-(trifluoromethoxy)phenyl]-4-thiazolyl]- [ACD/Index Name]
1-(2-(4-(Trifluoromethoxy)phenyl)thiazol-4-yl)ethanone
1-[2-(4-Trifluoromethoxy-phenyl)-thiazol-4-yl]-ethanone
1-[2-[4-(TRIFLUOROMETHOXY)PHENYL]-1,3-THIAZOL-4-YL]ETHAN-1-ONE
1-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_008633 [DBID]
ZINC00122663 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 349.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.0±30.7 °C
    Index of Refraction: 1.528
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.95
    ACD/KOC (pH 5.5): 1158.98
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.95
    ACD/KOC (pH 7.4): 1158.98
    Polar Surface Area: 67 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 209.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-006  (Modified Grain method)
    Subcooled liquid VP: 8.89E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.4
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.648 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -7.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2291
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9708  (months      )
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2642
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0655
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0119 Pa (8.89E-005 mm Hg)
  Log Koa (Koawin est  ): 11.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  0.0726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00906 
       Mackay model           :  0.0198 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8860 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2741
      Log Koc:  3.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.143 (BCF = 13.89)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.969E+006  hours   (1.654E+005 days)
    Half-Life from Model Lake :  4.33E+007  hours   (1.804E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00122         16.2         1000       
   Water     9.25            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.757           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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